8,16-bis(4-hydroxyphenyl)-9-[4,6,12-trihydroxy-16-(4-hydroxyphenyl)-8-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10(17),11,13-hexaen-9-yl]-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10(17),11,13-hexaene-4,6,12-triol

C62H52O17 — CID 163005457

About 8,16-bis(4-hydroxyphenyl)-9-[4,6,12-trihydroxy-16-(4-hydroxyphenyl)-8-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10(17),11,13-hexaen-9-yl]-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10(17),11,13-hexaene-4,6,12-triol

8,16-bis(4-hydroxyphenyl)-9-[4,6,12-trihydroxy-16-(4-hydroxyphenyl)-8-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10(17),11,13-hexaen-9-yl]-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10(17),11,13-hexaene-4,6,12-triol (PubChem CID 163005457) has the molecular formula C62H52O17 and a molecular weight of 1069.08 g/mol. Its IUPAC name is 8,16-bis(4-hydroxyphenyl)-9-[4,6,12-trihydroxy-16-(4-hydroxyphenyl)-8-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10(17),11,13-hexaen-9-yl]-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10(17),11,13-hexaene-4,6,12-triol.

Molecular Properties

• Compound Name: 8,16-bis(4-hydroxyphenyl)-9-[4,6,12-trihydroxy-16-(4-hydroxyphenyl)-8-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10(17),11,13-hexaen-9-yl]-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10(17),11,13-hexaene-4,6,12-triol
• PubChem CID: 163005457
• Molecular Formula: C62H52O17
• Molecular Weight: 1069.08 g/mol
• Exact Mass: 1068.32
• IUPAC Name: 8,16-bis(4-hydroxyphenyl)-9-[4,6,12-trihydroxy-16-(4-hydroxyphenyl)-8-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10(17),11,13-hexaen-9-yl]-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10(17),11,13-hexaene-4,6,12-triol
• SMILES: OCC1OC(Oc2ccc(C3c4c(O)cc(O)cc4C4c5c(cc(O)cc5C3C3c5cc(O)cc6c5C(c5cc(O)cc(O)c5C3c3ccc(O)cc3)C(c3ccc(O)cc3)O6)OC4c3ccc(O)cc3)cc2)C(O)C(O)C1O
• InChI: InChI=1S/C62H52O17/c63-25-46-57(73)58(74)59(75)62(79-46)76-37-15-7-27(8-16-37)48-50-39(18-34(68)22-43(50)72)56-52-41(20-36(70)24-45(52)78-61(56)29-5-13-32(66)14-6-29)54(48)53-40-19-35(69)23-44-51(40)55(60(77-44)28-3-11-31(65)12-4-28)38-17-33(67)21-42(71)49(38)47(53)26-1-9-30(64)10-2-26/h1-24,46-48,53-75H,25H2
• InChIKey: ZBDMHHSFOHEMBP-UHFFFAOYSA-N
• XLogP: 7.91
• TPSA: 299.91 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 17
• Rotatable Bonds: 8
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1069.08
LogP ≤ 5	7.91
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of 8,16-bis(4-hydroxyphenyl)-9-[4,6,12-trihydroxy-16-(4-hydroxyphenyl)-8-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10(17),11,13-hexaen-9-yl]-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10(17),11,13-hexaene-4,6,12-triol?

The IUPAC name of 8,16-bis(4-hydroxyphenyl)-9-[4,6,12-trihydroxy-16-(4-hydroxyphenyl)-8-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10(17),11,13-hexaen-9-yl]-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10(17),11,13-hexaene-4,6,12-triol (CID 163005457) is 8,16-bis(4-hydroxyphenyl)-9-[4,6,12-trihydroxy-16-(4-hydroxyphenyl)-8-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10(17),11,13-hexaen-9-yl]-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10(17),11,13-hexaene-4,6,12-triol.

What is the SMILES notation for 8,16-bis(4-hydroxyphenyl)-9-[4,6,12-trihydroxy-16-(4-hydroxyphenyl)-8-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10(17),11,13-hexaen-9-yl]-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10(17),11,13-hexaene-4,6,12-triol?

The canonical SMILES for 8,16-bis(4-hydroxyphenyl)-9-[4,6,12-trihydroxy-16-(4-hydroxyphenyl)-8-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10(17),11,13-hexaen-9-yl]-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10(17),11,13-hexaene-4,6,12-triol is OCC1OC(Oc2ccc(C3c4c(O)cc(O)cc4C4c5c(cc(O)cc5C3C3c5cc(O)cc6c5C(c5cc(O)cc(O)c5C3c3ccc(O)cc3)C(c3ccc(O)cc3)O6)OC4c3ccc(O)cc3)cc2)C(O)C(O)C1O.

What is the InChIKey of 8,16-bis(4-hydroxyphenyl)-9-[4,6,12-trihydroxy-16-(4-hydroxyphenyl)-8-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10(17),11,13-hexaen-9-yl]-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10(17),11,13-hexaene-4,6,12-triol?

The InChIKey is ZBDMHHSFOHEMBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H52O17/c63-25-46-57(73)58(74)59(75)62(79-46)76-37-15-7-27(8-16-37)48-50-39(18-34(68)22-43(50)72)56-52-41(20-36(70)24-45(52)78-61(56)29-5-13-32(66)14-6-29)54(48)53-40-19-35(69)23-44-51(40)55(60(77-44)28-3-11-31(65)12-4-28)38-17-33(67)21-42(71)49(38)47(53)26-1-9-30(64)10-2-26/h1-24,46-48,53-75H,25H2.

What are the key properties of 8,16-bis(4-hydroxyphenyl)-9-[4,6,12-trihydroxy-16-(4-hydroxyphenyl)-8-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10(17),11,13-hexaen-9-yl]-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10(17),11,13-hexaene-4,6,12-triol?

8,16-bis(4-hydroxyphenyl)-9-[4,6,12-trihydroxy-16-(4-hydroxyphenyl)-8-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10(17),11,13-hexaen-9-yl]-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10(17),11,13-hexaene-4,6,12-triol has a molecular weight of 1069.08 g/mol, XLogP of 7.91, 8 rotatable bonds, 13 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 8,16-bis(4-hydroxyphenyl)-9-[4,6,12-trihydroxy-16-(4-hydroxyphenyl)-8-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10(17),11,13-hexaen-9-yl]-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10(17),11,13-hexaene-4,6,12-triol is sourced from PubChem (CID 163005457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).